Theoretical spectroscopic studies of InI and InI⁺

Abstract

Relativistic configuration interaction calculations are carried out to study the electronic structure and spectroscopic properties of InI and InI + . Potential energy curves of the ground and a number of low-lying states are constructed. Spectroscopic parameters of the bound states of both species are computed and compared with the experimental and other theoretical data. Effects of spin-orbit coupling on the spectroscopic properties are studied. Because of the presence of the heavy atoms the effect is large. The spin-orbit splitting of the ground state (X 2 ) of InI + is more than 8350 cm −1 . As a result of the strong spin-orbit interaction between X

In search of molecular ions for optical cycling: a difficult road

“…An alternative way to achieve a formal chemical formula A 2+• B − is to use elements from group 13 as a cycling center. Optical spectra of various monohalide cations AB + (A = B, Al, Ga, In; B = F, Cl, Br) have been previously measured, 87,88 while their electronic structures have been studied extensively using ab initio methods [89][90][91][92][93][94][95] . It has been established that the HOMO of neutral AB molecules is of σ character, dominated by the s orbital of the A atom.…”

Modeling of diffusive plasmas in local thermodynamic equilibrium with integral constraints: application to mercury-free high pressure discharge lamp mixtures

“…Additionally the accuracy of the trans ition rate for the radiative association processes can not be checked. The transition dipole moments have been compared to the results of Banerjee et al [35] for − A X and show a good agreement. However Banerjee et al only calculated the transition dipole moment for a small number of transitions in a limited range of interatomic separations.…”

“…If the dis sociation energy is measured between the potential minimum and = ∞ r the values are 3.13 eV and 3.50 eV for the previous and the current simulation, respectively. Thus, in comparison to the calculations presented in [1,35] the calculated dissocia tion energy of the ground state has improved considerably.…”